(4-fluorophenyl) 3-(1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)propanoate

C18H21FO3 — CID 170691443

IUPAC(4-fluorophenyl) 3-(1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)propanoate
SMILESCC12CCC(CC1=O)C2(C)CCC(=O)Oc1ccc(F)cc1
InChIInChI=1S/C18H21FO3/c1-17(12-7-9-18(17,2)15(20)11-12)10-8-16(21)22-14-5-3-13(19)4-6-14/h3-6,12H,7-11H2,1-2H3
InChIKeyAOGVBBUVTUNCGK-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.91
Rot. Bonds4

About (4-fluorophenyl) 3-(1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)propanoate

(4-fluorophenyl) 3-(1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)propanoate (PubChem CID 170691443) has the molecular formula C18H21FO3 and a molecular weight of 304.36 g/mol. Its IUPAC name is (4-fluorophenyl) 3-(1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)propanoate.

Molecular Properties

Compound Name(4-fluorophenyl) 3-(1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)propanoate
PubChem CID170691443
Molecular FormulaC18H21FO3
Molecular Weight304.36 g/mol
Exact Mass304.15
IUPAC Name(4-fluorophenyl) 3-(1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)propanoate
SMILESCC12CCC(CC1=O)C2(C)CCC(=O)Oc1ccc(F)cc1
InChIInChI=1S/C18H21FO3/c1-17(12-7-9-18(17,2)15(20)11-12)10-8-16(21)22-14-5-3-13(19)4-6-14/h3-6,12H,7-11H2,1-2H3
InChIKeyAOGVBBUVTUNCGK-UHFFFAOYSA-N
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 3-(1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)propanoate?
The IUPAC name of (4-fluorophenyl) 3-(1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)propanoate (CID 170691443) is (4-fluorophenyl) 3-(1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)propanoate.
What is the SMILES notation for (4-fluorophenyl) 3-(1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)propanoate?
The canonical SMILES for (4-fluorophenyl) 3-(1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)propanoate is CC12CCC(CC1=O)C2(C)CCC(=O)Oc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) 3-(1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)propanoate?
The InChIKey is AOGVBBUVTUNCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO3/c1-17(12-7-9-18(17,2)15(20)11-12)10-8-16(21)22-14-5-3-13(19)4-6-14/h3-6,12H,7-11H2,1-2H3.
What are the key properties of (4-fluorophenyl) 3-(1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)propanoate?
(4-fluorophenyl) 3-(1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)propanoate has a molecular weight of 304.36 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 3-(1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)propanoate is sourced from PubChem (CID 170691443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).